#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-04-26 13:36:02 +0300 (Thu, 26 Apr 2018) $ #$Revision: 493 $ #$URL: svn://172.16.1.111/rod/cif/1/00/00/1000048.rod $ #------------------------------------------------------------------------------ # # This file is available in the Raman Open Database (ROD), # http://solsa.crystallography.net/rod/ # # All data on this site have been placed in the public domain by the # contributors. # data_1000048 loop_ _publ_author_name 'Leufer, U.' 'Tillmanns, E.' _publ_section_title ; Die kristallstruktur von brenkit, Ca2F2CO3 ; _journal_name_full 'Tschermaks Mineralogische und Petrographische Mitteilungen' _journal_page_first 261 _journal_page_last 266 _journal_volume 27 _journal_year 1980 _chemical_compound_source R060247 _chemical_formula_sum 'C Ca2 F2 O3' _chemical_name_mineral Brenkite _space_group_IT_number 60 _symmetry_space_group_name_Hall '-P 2n 2ab' _symmetry_space_group_name_H-M 'P b c n' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 7.650 _cell_length_b 7.550 _cell_length_c 6.548 _cell_volume 378.196 _exptl_crystal_density_diffrn 3.129 _cod_original_formula_sum 'Ca2 C O3 F2' _cod_database_code 9011955 _raman_determination_method experimental _raman_measurement_device.location 'Arizona University' _raman_measurement_device.company 'Thermo Scientific' _raman_measurement_device.model 'Nicolet Almega XR' _raman_measurement_device.optics_type microscope _raman_measurement_device.microscope_system dispersive _raman_measurement_device.microscope_objective_magnification 50 _raman_measurement_device.microscope_numerical_aperture 0.5 _raman_measurement_device.excitation_laser_type helium-neon _raman_measurement_device.excitation_laser_wavelength 780 _raman_measurement_device.configuration simple _raman_measurement_device.resolution 4 _raman_measurement_device.power_on_sample 12 _raman_measurement_device.direction_polarization unoriented _raman_measurement_device.spot_size 1 _raman_measurement_device.diffraction_grating 400 _raman_measurement.environment Air _raman_measurement.environment_details ; The sample was measured in air. ; _raman_measurement.temperature 300 _raman_measurement.pressure 100 _raman_measurement.background_subtraction no _raman_measurement.background_subtraction_details ; No background subtraction method was applied. ; _raman_measurement.baseline_correction no _raman_measurement.baseline_correction_details ; No baseline correction method was applied. ; _raman_measurement.integration_time 10 _rod_data_source.file R060247.rod _rod_data_source.block 3500000 _rod_database.code 1000048 loop_ _raman_complementary.id _raman_complementary.method 1 XRD loop_ _raman_measurement_device_calibration.id _raman_measurement_device_calibration.standard 1 neon_lamp loop_ _rod_related_entry.id _rod_related_entry.code _rod_related_entry.database _rod_related_entry.uri _rod_related_entry.description 1 9011955 COD http://www.crystallography.net/cod/9011955.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 141.9949 0.0000000E+00 142.4770 0.3806880 142.9591 0.8275410 143.4413 1.171135 143.9234 0.3328670 144.4055 0.1633570 144.8876 3.6433998E-02 145.3697 0.7143820 145.8518 1.142281 146.3340 0.8511160 146.8161 0.5527920 147.2982 0.3809740 147.7803 0.3745960 148.2624 0.5441820 148.7445 0.9057880 149.2267 1.467602 149.7088 2.202248 150.1909 3.147243 150.6730 4.191563 151.1551 5.335461 151.6372 6.551228 152.1194 7.716629 152.6015 8.666794 153.0836 9.234211 153.5657 10.04383 154.0478 11.23764 154.5300 12.60491 155.0121 13.96425 155.4942 15.27312 155.9763 16.51750 156.4584 17.59749 156.9405 18.46862 157.4227 19.54133 157.9048 21.07066 158.3869 22.87937 158.8690 24.57913 159.3511 26.02483 159.8332 27.38704 160.3154 28.99886 160.7975 30.88714 161.2796 32.48527 161.7617 33.22330 162.2438 33.18477 162.7259 33.41974 163.2081 34.35832 163.6902 35.52721 164.1723 36.58510 164.6544 37.50639 165.1365 38.37529 165.6186 39.34535 166.1008 40.49128 166.5829 41.37707 167.0650 41.96846 167.5471 42.26347 168.0292 42.19341 168.5113 41.75169 168.9935 41.04148 169.4756 40.17741 169.9577 38.89830 170.4398 37.98853 170.9219 37.71439 171.4040 37.65606 171.8862 37.42226 172.3683 36.87527 172.8504 36.29009 173.3325 36.17719 173.8146 36.84316 174.2967 37.40676 174.7789 37.85130 175.2610 38.11780 175.7431 38.08972 176.2252 37.93544 176.7073 37.73154 177.1894 37.68222 177.6716 38.16796 178.1537 38.33476 178.6358 38.12978 179.1179 37.49258 179.6000 36.26078 180.0822 34.29988 180.5643 31.74700 181.0464 29.05328 181.5285 26.04684 182.0106 23.13232 182.4927 20.41956 182.9749 17.92706 183.4570 15.75058 183.9391 13.99200 184.4212 12.58605 184.9033 11.29685 185.3854 10.10646 185.8676 9.057503 186.3497 8.181534 186.8318 7.478764 187.3139 6.945004 187.7960 6.719856 188.2781 6.606941 188.7603 6.344105 189.2424 5.783482 189.7245 5.278011 190.2066 5.378334 190.6887 6.276978 191.1708 7.084076 191.6530 7.520302 192.1351 7.712307 192.6172 7.707012 193.0993 7.499203 193.5814 7.186447 194.0635 6.982361 194.5457 6.992989 195.0278 6.895546 195.5099 6.514400 195.9920 6.058125 196.4741 5.773453 196.9562 5.781925 197.4384 5.925659 197.9205 5.732563 198.4026 4.902645 198.8847 4.119038 199.3668 3.439442 199.8489 2.864037 200.3311 2.420349 200.8132 2.135822 201.2953 1.914963 201.7774 1.559788 202.2595 0.9131010 202.7417 0.3501320 203.2238 0.1765140 203.7059 0.6121520 204.1880 0.8382910 204.6701 0.7647710 205.1522 0.4657290 205.6344 0.3345530 206.1165 0.5214160 206.5986 0.7279320 207.0807 0.9705920 207.5628 1.168209 208.0449 1.152374 208.5271 0.8102150 209.0092 0.2242160 209.4913 0.2601360 209.9734 0.6069830 210.4555 0.9176560 210.9376 1.155228 211.4198 1.371227 211.9019 1.716953 212.3840 2.278679 212.8661 3.016365 213.3482 3.784317 213.8303 4.550350 214.3125 5.384113 214.7946 6.350174 215.2767 7.429939 215.7588 8.491673 216.2409 9.442955 216.7230 10.37562 217.2052 11.47316 217.6873 12.80329 218.1694 14.14602 218.6515 15.30053 219.1336 16.27963 219.6157 17.30894 220.0979 18.50705 220.5800 19.78740 221.0621 21.08061 221.5442 22.40020 222.0263 23.64767 222.5084 24.68797 222.9906 25.50427 223.4727 26.33846 223.9548 27.15967 224.4369 28.09601 224.9190 29.31736 225.4011 30.87629 225.8833 32.47161 226.3654 33.74076 226.8475 34.61422 227.3296 35.47110 227.8117 36.29878 228.2939 37.19070 228.7760 38.24981 229.2581 39.49106 229.7402 40.75540 230.2223 41.80267 230.7044 42.53350 231.1866 43.37299 231.6687 44.60842 232.1508 45.78872 232.6329 46.67542 233.1150 47.21007 233.5971 47.42603 234.0793 47.33624 234.5614 46.82907 235.0435 46.27524 235.5256 45.60521 236.0077 44.95551 236.4898 44.46994 236.9720 44.14614 237.4541 43.81599 237.9362 43.26136 238.4183 42.47630 238.9004 41.44954 239.3825 40.03305 239.8647 38.53968 240.3468 37.23104 240.8289 36.10690 241.3110 34.94367 241.7931 33.42159 242.2752 31.36769 242.7574 29.46298 243.2395 27.78894 243.7216 26.18188 244.2037 24.48991 244.6858 22.72377 245.1679 21.06003 245.6501 19.72936 246.1322 18.88066 246.6143 17.74812 247.0964 16.16267 247.5785 14.44948 248.0606 12.70105 248.5428 10.98512 249.0249 9.478853 249.5070 8.374516 249.9891 7.734962 250.4712 7.189011 250.9533 6.919037 251.4355 6.596287 251.9176 5.939047 252.3997 4.962093 252.8818 3.935354 253.3639 3.054857 253.8461 2.340654 254.3282 1.807835 254.8103 1.524822 255.2924 1.361822 255.7745 1.336153 256.2566 1.412949 256.7387 1.320539 257.2209 0.7581880 257.7030 0.1580330 258.1851 0.6698890 258.6672 0.4632490 259.1493 0.1064450 259.6314 1.0670000E-02 260.1136 9.1658004E-02 260.5957 0.1828780 261.0778 0.1116810 261.5599 3.8787998E-02 262.0420 5.8697000E-02 262.5241 0.1579070 263.0063 0.3274170 263.4884 0.2148130 263.9705 0.1271740 264.4526 0.3902210 264.9348 0.4132900 265.4169 0.2739280 265.8990 0.1347450 266.3811 2.2108000E-02 266.8632 6.2120002E-02 267.3453 0.1312080 267.8275 0.5168250 268.3096 0.8561610 268.7917 1.046717 269.2738 1.164160 269.7559 1.301132 270.2380 1.456915 270.7202 1.656693 271.2023 1.916931 271.6844 2.235186 272.1665 2.594501 272.6486 2.972660 273.1307 3.419998 273.6129 4.007326 274.0950 4.735415 274.5771 5.431982 275.0592 5.970013 275.5413 6.376265 276.0234 6.808109 276.5056 7.287527 276.9877 7.808277 277.4698 8.420120 277.9519 9.087301 278.4340 9.634426 278.9161 9.851330 279.3983 9.839500 279.8804 10.06345 280.3625 10.69764 280.8446 11.33699 281.3267 11.69202 281.8088 11.86012 282.2910 12.07574 282.7731 12.54724 283.2552 13.15896 283.7373 13.49302 284.2194 13.39439 284.7015 13.31618 285.1837 13.52561 285.6658 13.87812 286.1479 14.16439 286.6300 14.28026 287.1121 14.25824 287.5942 14.17493 288.0764 13.94813 288.5585 13.88450 289.0406 14.23592 289.5227 14.73508 290.0048 15.11190 290.4869 15.27292 290.9691 15.28196 291.4512 15.20046 291.9333 14.95264 292.4154 14.85822 292.8975 15.30108 293.3796 15.75694 293.8618 15.79842 294.3439 15.31738 294.8260 14.56843 295.3081 13.82782 295.7902 13.07447 296.2723 12.43665 296.7545 12.16071 297.2366 11.84771 297.7187 11.17081 298.2008 10.14585 298.6829 9.153509 299.1650 8.704975 299.6472 8.890581 300.1293 8.738281 300.6114 7.879515 301.0935 6.938654 301.5756 6.102589 302.0577 5.410585 302.5399 4.884998 303.0220 4.608055 303.5041 4.567444 303.9862 4.402735 304.4683 3.944651 304.9504 3.552649 305.4326 3.486355 305.9147 3.585758 306.3968 3.525873 306.8789 3.045340 307.3610 2.289341 307.8431 1.922829 308.3253 2.227734 308.8074 2.494860 309.2895 2.471453 309.7716 2.325281 310.2537 2.273422 310.7358 2.434572 311.2180 2.682096 311.7001 2.775261 312.1822 2.650133 312.6643 2.541052 313.1465 2.515087 313.6286 2.500412 314.1107 2.443960 314.5928 2.333317 315.0749 2.182156 315.5570 1.955856 316.0392 1.582525 316.5213 1.363062 317.0034 1.436716 317.4855 1.585384 317.9676 1.756809 318.4497 1.913509 318.9319 1.962763 319.4140 1.731060 319.8961 1.148653 320.3782 0.7893140 320.8603 0.9515800 321.3424 1.097612 321.8246 0.9535390 322.3067 0.6073060 322.7888 0.3488600 323.2709 0.4336360 323.7530 0.7954850 324.2351 0.8951640 324.7173 0.3902630 325.1994 8.2523003E-02 325.6815 0.4301340 326.1636 1.049929 326.6457 1.377453 327.1278 1.086503 327.6100 0.4444970 328.0921 0.1694220 328.5742 0.4713180 329.0563 0.6992630 329.5384 0.6652040 330.0205 0.5179930 330.5027 0.3772460 330.9848 0.2779480 331.4669 0.1933620 331.9490 6.3164003E-02 332.4311 0.1471800 332.9132 0.2562900 333.3954 0.1506660 333.8775 4.1780001E-03 334.3596 0.1628110 334.8417 0.3016230 335.3238 0.3637710 335.8059 0.2380420 336.2881 8.0540001E-02 336.7702 0.2446320 337.2523 0.1528210 337.7344 1.1860000E-03 338.2165 0.1637230 338.6986 0.3170670 339.1808 0.4350390 339.6629 0.5115830 340.1450 0.5350960 340.6271 0.4458140 341.1092 0.1538930 341.5913 7.3535003E-02 342.0735 9.1187000E-02 342.5556 9.6159996E-03 343.0377 1.9514000E-02 343.5198 8.5390002E-02 344.0019 0.1921980 344.4840 2.6136000E-02 344.9662 0.5126840 345.4483 0.8888830 345.9304 0.7431500 346.4125 0.4862080 346.8946 0.4331570 347.3767 0.6316460 347.8589 0.8282760 348.3410 0.6955180 348.8231 0.2468380 349.3052 5.9696000E-02 349.7873 0.3842540 350.2694 0.8044790 350.7516 1.051677 351.2337 1.143982 351.7158 1.180103 352.1979 1.228393 352.6800 1.267421 353.1621 1.212317 353.6443 1.023205 354.1264 0.8288440 354.6085 0.7002660 355.0906 0.6156240 355.5727 0.5414350 356.0548 0.4402670 356.5370 0.3767340 357.0191 0.4920140 357.5012 0.8112880 357.9833 1.019218 358.4654 0.8575220 358.9475 0.5907380 359.4297 0.5889700 359.9118 0.9562460 360.3939 1.243636 360.8760 0.9492890 361.3581 0.2245010 361.8402 0.1102890 362.3224 0.3120490 362.8045 0.8995790 363.2866 0.9868510 363.7687 0.6293360 364.2509 0.3210500 364.7330 0.2777340 365.2151 0.3979200 365.6972 0.5633330 366.1793 0.7919070 366.6614 0.8913130 367.1436 0.5920110 367.6257 4.0196002E-02 368.1078 0.3066430 368.5899 0.2516200 369.0720 8.8955998E-02 369.5541 5.6350000E-02 370.0363 0.1339150 370.5184 0.1925850 371.0005 0.1677380 371.4826 9.2151001E-02 371.9647 4.6806999E-02 372.4468 5.4310001E-02 372.9290 3.2611001E-02 373.4111 6.1165001E-02 373.8932 0.2039230 374.3753 0.3874310 374.8574 0.6266800 375.3395 0.7957160 375.8217 0.6793530 376.3038 0.2303630 376.7859 6.9839001E-02 377.2680 8.5460000E-02 377.7501 3.6670000E-03 378.2322 6.9688000E-02 378.7144 9.7175002E-02 379.1965 8.6517997E-02 379.6786 2.8415000E-02 380.1607 7.1652003E-02 380.6428 0.1399350 381.1249 0.2352710 381.6071 0.2356320 382.0892 2.0570001E-02 382.5713 0.3849470 383.0534 0.5421650 383.5355 0.3431660 384.0176 8.1420001E-03 384.4998 6.6780999E-02 384.9819 0.5135730 385.4640 0.8197310 385.9461 0.6027860 386.4282 0.2504050 386.9103 9.7143002E-02 387.3925 0.1854150 387.8746 0.3419680 388.3567 0.3787720 388.8388 0.2684670 389.3209 0.2399470 389.8030 0.3905770 390.2852 0.4989140 390.7673 0.4462990 391.2494 0.3099160 391.7315 0.2298860 392.2136 0.2821540 392.6957 0.4300540 393.1779 0.5409170 393.6600 0.6078320 394.1421 0.6317780 394.6242 0.6185480 395.1063 0.5762020 395.5884 0.4722150 396.0706 0.3029180 396.5527 0.1477060 397.0348 0.1308280 397.5169 0.3017500 397.9990 0.4131380 398.4811 0.4426510 398.9633 0.4275300 399.4454 0.3215580 399.9275 0.1791590 400.4096 0.1147180 400.8917 0.2145480 401.3738 0.4314730 401.8560 0.6080050 402.3381 0.7802660 402.8202 0.8833150 403.3023 0.8674060 403.7844 0.7890010 404.2665 0.7042520 404.7487 0.6307290 405.2308 0.5535500 405.7129 0.4300540 406.1950 0.2510740 406.6771 0.1537090 407.1592 0.1858190 407.6414 0.2946480 408.1235 0.4684800 408.6056 0.6882240 409.0877 0.8662280 409.5698 0.9571100 410.0519 0.9697480 410.5341 0.9037760 411.0162 0.7354650 411.4983 0.5804520 411.9804 0.5259650 412.4626 0.5289330 412.9447 0.5199790 413.4268 0.4798530 413.9089 0.4398510 414.3910 0.3926950 414.8731 0.3564340 415.3553 0.4500170 415.8374 0.7753680 416.3195 1.136215 416.8016 1.208780 417.2837 0.9870500 417.7658 0.7933740 418.2480 0.7087740 418.7301 0.6952470 419.2122 0.7357930 419.6943 0.8148470 420.1764 0.8826840 420.6585 0.8603250 421.1407 0.7562860 421.6228 0.7015260 422.1049 0.7214230 422.5870 0.7577450 423.0691 0.7909010 423.5512 0.8249460 424.0334 0.8636280 424.5155 0.9067500 424.9976 0.9668010 425.4797 1.077089 425.9618 1.340418 426.4439 1.405619 426.9261 1.075718 427.4082 0.7141830 427.8903 0.5921370 428.3724 0.6960560 428.8545 0.8358170 429.3366 0.8468980 429.8188 0.7373530 430.3009 0.7182970 430.7830 0.9727970 431.2651 1.120147 431.7472 1.023715 432.2293 0.8137080 432.7115 0.6469370 433.1936 0.5814910 433.6757 0.5654430 434.1578 0.5006020 434.6399 0.3385020 435.1220 0.2754740 435.6042 0.4675050 436.0863 0.6514830 436.5684 0.6548880 437.0505 0.5259180 437.5326 0.4597490 438.0147 0.6417430 438.4969 0.9705410 438.9790 1.048304 439.4611 0.7719800 439.9432 0.5442770 440.4253 0.5099880 440.9074 0.5846080 441.3896 0.7428930 441.8717 1.000183 442.3538 1.190506 442.8359 1.120589 443.3180 0.8311940 443.8001 0.6225560 444.2823 0.5608800 444.7644 0.5731430 445.2465 0.6329730 445.7286 0.7230910 446.2107 0.7462950 446.6928 0.5964440 447.1750 0.4207930 447.6571 0.3851670 448.1392 0.4790800 448.6213 0.5762860 449.1034 0.6079390 449.5855 0.6007750 450.0677 0.6343360 450.5498 0.7347340 451.0319 0.8137990 451.5140 0.8561730 451.9961 0.8617090 452.4782 0.8007330 452.9604 0.6765460 453.4425 0.5825630 453.9246 0.6229920 454.4067 0.8148490 454.8888 0.9537580 455.3709 1.078492 455.8531 1.121637 456.3352 1.025563 456.8173 0.8379470 457.2994 0.6133280 457.7815 0.3763170 458.2636 0.1697940 458.7458 8.5095003E-02 459.2279 0.1504830 459.7100 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0.0000000E+00